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Cu2HgGeS4

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-10952 · Space group: I-42m (#121)

Basic Information

Formula
Cu2HgGeS4
MP-ID
mp-10952
Elements
4
Sites
8
Density
5.5179
g/cm³
Volume
159.07
ų
Cell a
6.5331
Å
Cell b
6.5331
Å
Cell c
6.5331
Å
α Angle
130.15
°
β Angle
130.15
°
γ Angle
73.17
°
Space Group
I-42m
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.90 5.2460 6.0 (1,1,-1)
18.19 4.8758 17.3 (1,0,-1)
22.84 3.8937 8.7 (1,-1,0)
28.55 3.1266 100.0 (2,0,-1)
30.27 2.9522 9.1 (2,1,-2)
32.52 2.7533 15.6 (1,-1,1)
34.18 2.6230 6.8 (2,2,-2)
36.87 2.4379 6.3 (2,0,-2)
37.51 2.3974 10.3 (2,-1,-1)
41.51 2.1754 3.8 (2,2,-3)
45.02 2.0135 3.9 (3,0,-2)
46.30 1.9609 2.6 (3,2,-3)
46.65 1.9469 19.1 (2,-2,0)
47.90 1.8991 35.6 (3,1,-3)
49.97 1.8252 1.9 (3,-1,-1)
50.48 1.8081 3.0 (2,-1,-2)
52.56 1.7413 1.7 (2,-2,1)
55.61 1.6527 29.7 (3,-1,-2)
57.72 1.5972 2.3 (4,1,-3)
57.80 1.5952 13.2 (3,3,-4)
59.09 1.5633 6.3 (4,0,-2)
61.34 1.5113 1.2 (3,-2,-1)
64.20 1.4507 2.6 (4,0,-3)
66.85 1.3996 2.9 (4,-1,-2)
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Energy Properties

Formation Energy/atom
-0.53345
eV/atom
Energy/atom
-4.24354
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.9945
eV/atom
Volume/atom
19.88
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
64.580
GPa
GVRH
28.359
GPa
Young's Modulus E
74.214
GPa
Poisson Ratio ν
0.308
Pugh Ratio K/G
2.277
Vickers Hardness Est.
2.404
GPa
Ductility
Brittle
Anisotropy
0.968
Lame λ
45.674
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
0.2254
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.174%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3159
smaller = more stable mixing
VEC
7.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-31.960
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
AM

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9680
Homogeneous Poisson ν
0.3080
Debye Temperature
278.5
K
Sound Velocity
2,535.0
m/s
Homogeneity
0.3080

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-10952
Reference Citation

The crystal structure and related material properties of Cu2HgGeS4 were obtained from the Materials Project database (MP-ID: mp-10952, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Cu2HgGeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53312333
_cell_length_b   6.53312333
_cell_length_c   6.53312333
_cell_angle_alpha   130.14996333
_cell_angle_beta   130.14996333
_cell_angle_gamma   73.16713740
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2HgGeS4
_chemical_formula_sum   'Cu2 Hg1 Ge1 S4'
_cell_volume   159.06935803
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cu  Cu0  1  0.75000000  0.25000000  0.50000000  1.0
  Cu  Cu1  1  0.25000000  0.75000000  0.50000000  1.0
  Hg  Hg2  1  0.00000000  -0.00000000  0.00000000  1.0
  Ge  Ge3  1  0.50000000  0.50000000  0.00000000  1.0
  S  S4  1  0.85998735  0.41036736  0.00000000  1.0
  S  S5  1  0.58963264  0.58963264  0.44961899  1.0
  S  S6  1  0.41036736  0.85998735  0.00000000  1.0
  S  S7  1  0.14001265  0.14001265  0.55038101  1.0
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